3-(4-bromo-3-chloro-5-fluorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine

C8H8BrClFN5 — CID 90030179

IUPAC3-(4-bromo-3-chloro-5-fluorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine
SMILESNC1=NC(N)(c2cc(F)c(Br)c(Cl)c2)NN1
InChIInChI=1S/C8H8BrClFN5/c9-6-4(10)1-3(2-5(6)11)8(13)14-7(12)15-16-8/h1-2,16H,13H2,(H3,12,14,15)
InChIKeyFVSLXZPHIXCPMD-UHFFFAOYSA-N
MW308.54 g/mol
LogP0.73
Rot. Bonds1

About 3-(4-bromo-3-chloro-5-fluorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine

3-(4-bromo-3-chloro-5-fluorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine (PubChem CID 90030179) has the molecular formula C8H8BrClFN5 and a molecular weight of 308.54 g/mol. Its IUPAC name is 3-(4-bromo-3-chloro-5-fluorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-(4-bromo-3-chloro-5-fluorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine
PubChem CID90030179
Molecular FormulaC8H8BrClFN5
Molecular Weight308.54 g/mol
Exact Mass306.96
IUPAC Name3-(4-bromo-3-chloro-5-fluorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine
SMILESNC1=NC(N)(c2cc(F)c(Br)c(Cl)c2)NN1
InChIInChI=1S/C8H8BrClFN5/c9-6-4(10)1-3(2-5(6)11)8(13)14-7(12)15-16-8/h1-2,16H,13H2,(H3,12,14,15)
InChIKeyFVSLXZPHIXCPMD-UHFFFAOYSA-N
XLogP0.73
TPSA88.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.54
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-chloro-5-fluorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-(4-bromo-3-chloro-5-fluorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine (CID 90030179) is 3-(4-bromo-3-chloro-5-fluorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-(4-bromo-3-chloro-5-fluorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-(4-bromo-3-chloro-5-fluorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine is NC1=NC(N)(c2cc(F)c(Br)c(Cl)c2)NN1.
What is the InChIKey of 3-(4-bromo-3-chloro-5-fluorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine?
The InChIKey is FVSLXZPHIXCPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClFN5/c9-6-4(10)1-3(2-5(6)11)8(13)14-7(12)15-16-8/h1-2,16H,13H2,(H3,12,14,15).
What are the key properties of 3-(4-bromo-3-chloro-5-fluorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine?
3-(4-bromo-3-chloro-5-fluorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine has a molecular weight of 308.54 g/mol, XLogP of 0.73, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-chloro-5-fluorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 90030179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).